HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 5.782 | 14.583 | 16.991 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.516 | 14.574 | 16.214 | 90.00 | 90.00 | 90.00 | -942.747 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 5.408 | 14.360 | 16.576 | 90.00 | 90.00 | 90.00 | -98063.164 kJ/mol | 1.74% | Download CIF |
| UMA Best | P212121 (19) | 5.709 | 14.492 | 16.999 | 90.00 | 90.00 | 90.00 | -938.303 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.537 | 14.534 | 16.195 | 90.00 | 90.00 | 90.00 | -942.740 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.428 | 14.099 | 16.697 | 90.00 | 90.00 | 90.00 | -98063.165 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.707 | 14.133 | 16.869 | 90.00 | 90.00 | 90.00 | -938.304 eV | 0.85% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.